Work teste localisation séparation assemblage
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Work.ipynb
72
Work.ipynb
@ -2048,7 +2048,7 @@
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"(* Localisation de Edminstion ou de Boys *)\n",
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"\n",
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"(* Calcul de la nouvelle matrice des coefficient après n rotation d'orbitales *)\n",
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"let rec final_m_C m_C methode loc_deloc epsilon n prev_critere_D cc=\n",
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"let rec localisation m_C methode loc_deloc epsilon n prev_critere_D cc=\n",
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"\n",
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" (*Printf.printf \"%i\\n%!\" n;*)\n",
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"\n",
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@ -2153,7 +2153,7 @@
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" then m_new_m_C\n",
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" else\n",
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"\n",
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"final_m_C m_new_m_C methode loc_deloc epsilon (n-1) critere_D cc;;"
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"localisation m_new_m_C methode loc_deloc epsilon (n-1) critere_D cc;;"
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]
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},
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{
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@ -2165,25 +2165,8 @@
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"(* Calcul *)\n",
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"(* Fonction / Matrice des coef / Méthode(\"Boys\" ou \"ER\") / Localisation ou non (\"loc\" ou \"deloc\") / Pas(<=1.) \n",
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"/ Nombre d'itérations max / 0. (valeur de D pour initier la boucle) / critère de convergence sur D*)\n",
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"let new_m = final_m_C m_C \"boys\" \"loc\" 1. 1 0. 10e-7;;\n"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"final_m_C m_C \"boys\" \"loc\" 1. 1 0. 10e-7;;"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"final_m_C new_m \"Boys\" \"deloc\" 1. 1 0. 10e-7;;\n"
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"let new_m_boys = localisation m_C \"boys\" \"loc\" 1. 100 0. 10e-7;;\n",
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"let new_m_er = localisation m_C \"ER\" \"loc\" 1. 100 0. 10e-7;;\n"
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]
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},
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{
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@ -2264,10 +2247,53 @@
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"metadata": {},
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"outputs": [],
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"source": [
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"let loc_m_occ = final_m_C m_occ \"boys\" \"loc\" 1. 1000 0. 10e-7;;\n",
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"let loc_m_vir = final_m_C m_vir \"boys\" \"loc\" 1. 1000 0. 10e-7;;"
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"let loc_m_occ_boys = localisation m_occ \"boys\" \"loc\" 1. 100 0. 10e-7;;\n",
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"let loc_m_occ_er = localisation m_occ \"ER\" \"loc\" 1. 100 0. 10e-7;;\n",
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"let loc_m_vir_boys = localisation m_vir \"boys\" \"loc\" 1. 100 0. 10e-7;;\n",
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"let loc_m_vir_er = localisation m_vir \"ER\" \"loc\" 1. 100 0. 10e-7;;"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"let m_assemble_boys = assemble loc_m_occ_boys loc_m_vir_boys;;\n",
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"let m_assemble_er = assemble loc_m_occ_er loc_m_vir_er;;"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": [
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"let loc_assemble_boys = localisation m_assemble_boys \"boys\" \"loc\" 1. 100 0. 10e-7;;\n",
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"let loc_assemble_er = localisation m_assemble_er \"er\" \"loc\" 1. 100 0. 10e-7;;"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": []
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": []
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": []
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},
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{
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"cell_type": "code",
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"execution_count": null,
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